methyl (1S,3S,5R)-3-hydroxy-5-(trifluoromethyl)cyclohexane-1-carboxylate

C9H13F3O3 — CID 124744890

IUPACmethyl (1S,3S,5R)-3-hydroxy-5-(trifluoromethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O)C[C@H](C(F)(F)F)C1
InChIInChI=1S/C9H13F3O3/c1-15-8(14)5-2-6(9(10,11)12)4-7(13)3-5/h5-7,13H,2-4H2,1H3/t5-,6+,7-/m0/s1
InChIKeyBZRKVXHQNGELJP-XVMARJQXSA-N
MW226.19 g/mol
LogP1.50
Rot. Bonds1

About methyl (1S,3S,5R)-3-hydroxy-5-(trifluoromethyl)cyclohexane-1-carboxylate

methyl (1S,3S,5R)-3-hydroxy-5-(trifluoromethyl)cyclohexane-1-carboxylate (PubChem CID 124744890) has the molecular formula C9H13F3O3 and a molecular weight of 226.19 g/mol. Its IUPAC name is methyl (1S,3S,5R)-3-hydroxy-5-(trifluoromethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,5R)-3-hydroxy-5-(trifluoromethyl)cyclohexane-1-carboxylate
PubChem CID124744890
Molecular FormulaC9H13F3O3
Molecular Weight226.19 g/mol
Exact Mass226.08
IUPAC Namemethyl (1S,3S,5R)-3-hydroxy-5-(trifluoromethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O)C[C@H](C(F)(F)F)C1
InChIInChI=1S/C9H13F3O3/c1-15-8(14)5-2-6(9(10,11)12)4-7(13)3-5/h5-7,13H,2-4H2,1H3/t5-,6+,7-/m0/s1
InChIKeyBZRKVXHQNGELJP-XVMARJQXSA-N
XLogP1.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-hydroxy-5-(trifluoromethyl)cyclohexane-1-carboxylate
CID 112757544
3-hydroxy-5-methoxycarbonylcyclohexane-1-carboxylic acid
CID 67108290
methyl 5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate
CID 105441123
trans-methyl (1S,5S)-3-oxo-5-(trifluoromethyl)cyclohexane-1-carboxylate
CID 124676324
cis-(1S,3R)-5-(trifluoromethyl)cyclohexane-1,3-diol
CID 99986355
trans-methyl (1S,3S)-3-(1,1-difluoroethyl)cyclopentane-1-carboxylate
CID 176508986
methyl (1R)-3-hydroxycyclopentane-1-carboxylate
CID 90130718
cis-methyl (1S,3R)-3-hydroxycyclopentane-1-carboxylate
CID 58928079
1-O-tert-butyl 3-O-methyl 5-(trifluoromethyl)piperidine-1,3-dicarboxylate
CID 135135275
tert-butyl N-[(1R,3S,5S)-3-hydroxy-5-(trifluoromethyl)cyclohexyl]carbamate
CID 129413231
cis-methyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate
CID 58952956
methyl 3-(methylamino)cyclobutane-1-carboxylate
CID 122164415

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S,5R)-3-hydroxy-5-(trifluoromethyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl (1S,3S,5R)-3-hydroxy-5-(trifluoromethyl)cyclohexane-1-carboxylate (CID 124744890) is methyl (1S,3S,5R)-3-hydroxy-5-(trifluoromethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S,3S,5R)-3-hydroxy-5-(trifluoromethyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S,3S,5R)-3-hydroxy-5-(trifluoromethyl)cyclohexane-1-carboxylate is COC(=O)[C@@H]1C[C@H](O)C[C@H](C(F)(F)F)C1.
What is the InChIKey of methyl (1S,3S,5R)-3-hydroxy-5-(trifluoromethyl)cyclohexane-1-carboxylate?
The InChIKey is BZRKVXHQNGELJP-XVMARJQXSA-N. The full InChI is InChI=1S/C9H13F3O3/c1-15-8(14)5-2-6(9(10,11)12)4-7(13)3-5/h5-7,13H,2-4H2,1H3/t5-,6+,7-/m0/s1.
What are the key properties of methyl (1S,3S,5R)-3-hydroxy-5-(trifluoromethyl)cyclohexane-1-carboxylate?
methyl (1S,3S,5R)-3-hydroxy-5-(trifluoromethyl)cyclohexane-1-carboxylate has a molecular weight of 226.19 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S,5R)-3-hydroxy-5-(trifluoromethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 124744890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).